5,6,7,8-Tetrahydro[1,2,4]triazolo[1,5-a]pyrazine

Introduction

CAS No. :	233278-56-3	MDL No. :	MFCD09835083
Formula :	C5H8N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DXJKRLHHCGXHMB-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	18406919
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.66
TPSA :	42.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	-0.88
Log Po/w (WLOGP) :	-1.15
Log Po/w (MLOGP) :	-0.98
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	-0.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	42.4 mg/ml ; 0.342 mol/l
Class :	Very soluble
Log S (Ali) :	0.46
Solubility :	362.0 mg/ml ; 2.91 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	16.6 mg/ml ; 0.133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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